EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01cce002

Report generated Jan 17, 2001; 10:37:56

Unit cell

13728 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)6.9597 +/- 0.0004
b (Angstrom)26.6109 +/- 0.0018
c (Angstrom)12.1011 +/- 0.0008
alpha (°) 90.000
beta (°)105.145 +/- 0.004
gamma (°) 90.000
Volume (A**3)2163.3 +/- 0.2
Mosaicity (°)0.717 +/- 0.004

Data collection

Summary

Total number of images collected176
Total exposure time38.3 minutes
Data collection exposure time37.0 minutes
Data collection wall-clock time59.1 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 65.00mA
Crystal to detector distance32.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f133172.9° phi1.300°13 secondsYes
data collections02f35 45.5° omega1.300°13 secondsYes

Scaling

Deleted observations

Zero sigma or profile test  82
Overload or incomplete profile 406
Sigma cutoff  49
High resolution limit  19

Final Data Set

Scale factor10.00
Number of 'full' reflections  1581
Number of 'partial' reflections 28725
Total number of integrated reflections 15287
Total number of unique reflections  4438
Data completeness  88.5%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    8.6
Average Sigma(I)    1.5
Overall R-merge (linear)  0.107

Crystal Information

Collection Temperature   150 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.055
0.054
Rw
0.852
0.839
Max Transmission Factor
0.995E+00
Min Transmission Factor
0.912E+00
N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV. The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/